Methyl 4-butoxybenzoate

Base Information

• Chemical Name: Methyl 4-butoxybenzoate
• CAS No.: 4906-25-6
• Molecular Formula: C12H16O3
• Molecular Weight: 208.257
• Hs Code.: 2918990090
• European Community (EC) Number: 610-443-7
• DSSTox Substance ID: DTXSID40401012
• Nikkaji Number: J47.485A
• Wikidata: Q63398768
• Mol file: 4906-25-6.mol

Synonyms:methyl 4-butoxybenzoate;Methyl 4-n-butoxybenzoate;4906-25-6;Benzoic acid, 4-butoxy-, methyl ester;METHYL N-BUTOXYBENZOATE;4-BUTOXYBENZOIC ACID METHYL ESTER;SCHEMBL7937774;DTXSID40401012;AKOS003267808;Benzoic acid, 4-butyloxy-, methyl ester;WS-02163;FT-0617933;D86747;Q63398768;3-[(([1-(3,4-DICHLOROPHENYL)ETHYLIDENE]AMINO)OXY)METHYL]BENZOICACID

Chemical Property of Methyl 4-butoxybenzoate

Chemical Property:

• Vapor Pressure: 0.00116mmHg at 25°C
• Refractive Index: 1.5170
• Boiling Point: 188-190oC 30mm
• Flash Point: 188-190°C/30mm
• PSA: 35.53000
• Density: 1.036 g/cm3
• LogP: 2.65210
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 208.109944368
• Heavy Atom Count: 15
• Complexity: 183

Purity/Quality:

99% ^*data from raw suppliers

Methyl4-n-Butoxybenzoate ^*data from reagent suppliers

Safty Information:

• Safety Statements: S24/25:Avoid contact with skin and eyes.

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC1=CC=C(C=C1)C(=O)OC
• Uses: Methyl 4-n-Butoxybenzoate is a reagent used in the synthesis of substituted oxadiazole derivatives involved in the treatment of breast cancer.

Technology Process of Methyl 4-butoxybenzoate

There total 15 articles about Methyl 4-butoxybenzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

1-bromo-butane (109-65-9) + methyl 4-hydroxylbenzoate (99-76-3,156291-94-0) → methyl 4-butyloxybenzoate (4906-25-6)

Guidance literature:

With potassium carbonate; In acetone; at 60 ℃;

Reference yield: 84.0%

methyl 4-hydroxylbenzoate (99-76-3,156291-94-0) + butan-1-ol (71-36-3) → methyl 4-butyloxybenzoate (4906-25-6)

Guidance literature:

methyl 4-hydroxylbenzoate; butan-1-ol; With (1,3,4)-triphenyl-4,5-dihydro-1H-1,2,4-triazol-5-ylidene; In acetonitrile; at 20 ℃; Inert atmosphere;

With 3,5,3',5'-tetra-tert-butyl-4,4'-diphenoquinone; In acetonitrile; at 80 ℃; for 8h; Inert atmosphere;

DOI:10.1039/c6cc04154j

Reference yield: 74.0%

Methyl 4-chlorobenzoate (1126-46-1) + butan-1-ol (71-36-3) → methyl 4-butyloxybenzoate (4906-25-6)

Guidance literature:

With racemic-2-(di-tert-butylphosphino)-1,1′-binaphthyl; palladium diacetate; caesium carbonate; In toluene; at 23 ℃; for 15.5h;

DOI:10.1021/ja016863p

upstream raw materials:

4-butoxybenzoic acid

1-bromo-butane

methyl 4-hydroxylbenzoate

n-Butyl chloride

Downstream raw materials:

butoxycaine

2-(4-butoxybenzoyl)hydrazide 2-amino-benzoic acid

Refernces

• 1、 Boltersdorf, Tamara,Ansari, Junaid,Senchenkova, Elena Y.,Jiang, Lijun,White, Andrew J. P.,Coogan, Michael,Gavins, Felicity N. E.,Long, Nicholas J.. "Development, characterisation and: In vitro evaluation of lanthanide-based FPR2/ALX-targeted imaging probes". . p. 16764 - 16775. Retrieved 2019.
• 2、 Baran, Phil S.,Chen, Longrui,Edwards, Jacob T.,Kawamata, Yu,Oderinde, Martins S.,Zhang, Hai-Jun. "Chemoselective, Scalable Nickel-Electrocatalytic O-Arylation of Alcohols". supporting information. p. 20700 - 20705. Retrieved 2021/08/17.
• 3、 Wang, Jingjing,Jiang, Feng,Tao, Chaofu,Yu, Han,Ruhlmann, Laurent,Wei, Yongge. "Oxidative esterification of alcohols by a single-side organically decorated Anderson-type chrome-based catalyst". supporting information. p. 2652 - 2657. Retrieved 2021/04/21.